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Compound Detail

CHEMBL3978313

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CNc1cccnc1C#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3978313
Phase Preclinical
Structure Type MOL
InChI Key GBUHYEIUDCVWCP-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.67
ALogP
9
HBA
1
HBD
90.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27N7O2
MW 505.58
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.28

Activity Summary

IC50 12 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.89 6.8633 12.9 3
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.73 7.63 18.6 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 7.49 7.49 32.4 1
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.32 7.32 47.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.02 5.4067 955.0 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 5.13 5.07 7413.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 12.88 nM 7.89 Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 18.62 nM 7.73 Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 3 IC50 = 29.51 nM 7.53 Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 2 IC50 = 32.36 nM 7.49 Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Fibroblast growth factor receptor 1 IC50 = 33.88 nM 7.47 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Fibroblast growth factor receptor 4 IC50 = 47.86 nM 7.32 Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET a... -
Vascular endothelial growth factor receptor 2 IC50 = 954.99 nM 6.02 Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET... -
Fibroblast growth factor receptor 1 IC50 = 5888.44 nM 5.23 Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed a... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7413.1 nM 5.13 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -
Vascular endothelial growth factor receptor 2 IC50 = 7762.47 nM 5.11 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Vascular endothelial growth factor receptor 2 IC50 = 8128.31 nM 5.09 Inhibition of VEGFR2 (unknown origin) transfected in mouse BA/F3 cells assessed ... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9772.37 nM 5.01 Inhibition of FLT3 (unknown origin) transfected in mouse BA/F3 cells assessed as... -

Data from ChEMBL 36 via Core Engine